Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(OC)c(-c2ccc(O)c(C(=O)CCl)c2)c1
InChiKey
WXVLJKBJGHLGDW-UHFFFAOYSA-N
Route Content Hash
c417915fe4eff5c08718b72d529b1642017e1f6dd2e33d1f518b9b98574aeae3
Route Signature
c0769304cae0467ef14488d40a9a7bcc7f926fbc37c56f9edda551c6d566143c
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzs100h019ddr37mtvra",
"signature": "c0769304cae0467ef14488d40a9a7bcc7f926fbc37c56f9edda551c6d566143c",
"contentHash": "c417915fe4eff5c08718b72d529b1642017e1f6dd2e33d1f518b9b98574aeae3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0crp00aia8dd5urih9se",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08907",
"moleculeId": "izxlxmqnvz9p7rqq4hoh67fa",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "izxlxmqnvz9p7rqq4hoh67fa",
"inchikey": "WXVLJKBJGHLGDW-UHFFFAOYSA-N",
"smiles": "CCc1ccc(OC)c(-c2ccc(O)c(C(=O)CCl)c2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzs100h119ddvp7a4dhc",
"routeId": "cmisbzzs100h019ddr37mtvra",
"moleculeId": "izxlxmqnvz9p7rqq4hoh67fa",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05053548;;238559\",\"rsmi\":\"C[O:14][c:13]1[cH:8][cH:7][c:6](-[c:5]2[cH:4][c:3]([CH2:2][CH3:1])[cH:21][cH:20][c:17]2[O:18][CH3:19])[cH:16][cH:15]1.Cl[C:9](=[O:10])[CH2:11][Cl:12]>ClCCCl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][c:8]([C:9](=[O:10])[CH2:11][Cl:12])[c:13]([OH:14])[cH:15][cH:16]2)[c:17]([O:18][CH3:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "izxlxmqnvz9p7rqq4hoh67fa",
"inchikey": "WXVLJKBJGHLGDW-UHFFFAOYSA-N",
"smiles": "CCc1ccc(OC)c(-c2ccc(O)c(C(=O)CCl)c2)c1"
},
"children": [
{
"id": "cmisbzzs200h219dd35ljvq3o",
"routeId": "cmisbzzs100h019ddr37mtvra",
"moleculeId": "ot9w4l14537839ee1wyda9o2",
"parentId": "cmisbzzs100h119ddvp7a4dhc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05053548;;238551\",\"rsmi\":\"Br[c:5]1[cH:4][c:3]([CH2:2][CH3:1])[cH:18][cH:17][c:14]1[O:15][CH3:16].Br[c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]1>C1CCOC1.ClCl.Cl[Ni]Cl.O.Cl.[Mg].N>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]2)[c:14]([O:15][CH3:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "ot9w4l14537839ee1wyda9o2",
"inchikey": "PDYSIMKNJMLNOM-UHFFFAOYSA-N",
"smiles": "CCc1ccc(OC)c(-c2ccc(OC)cc2)c1"
},
"children": [
{
"id": "cmisbzzs200h419ddd7900znn",
"routeId": "cmisbzzs100h019ddr37mtvra",
"moleculeId": "y0no8vaen3gkrzxi72tof9e3",
"parentId": "cmisbzzs200h219dd35ljvq3o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y0no8vaen3gkrzxi72tof9e3",
"inchikey": "VPDXTNZWHRBQJL-UHFFFAOYSA-N",
"smiles": "CCc1ccc(OC)c(Br)c1"
},
"children": []
},
{
"id": "cmisbzzs200h519ddhnxxo6kf",
"routeId": "cmisbzzs100h019ddr37mtvra",
"moleculeId": "ppru8tmcwbt95n323qnomk4f",
"parentId": "cmisbzzs200h219dd35ljvq3o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ppru8tmcwbt95n323qnomk4f",
"inchikey": "QJPJQTDYNZXKQF-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzzs200h319ddkdk5i4n4",
"routeId": "cmisbzzs100h019ddr37mtvra",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisbzzs100h119ddvp7a4dhc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
}
}